1-(3-fluoro-2-methylphenyl)-3-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase编号: 825025
• 分子式: C15H19FN4O2
• 平均质量: 306.3353632
• 单一同位素质量: 306.14920409
• SMILES: c1(n(cnc1)CCOC)CNC(=O)Nc1c(c(F)ccc1)C
• Canonical SMILES: Cc1c(NC(=O)NCc2cncn2CCOC)cccc1F
• InChI: InChI=1S/C15H19FN4O2/c1-11-13(16)4-3-5-14(11)19-15(21)18-9-12-8-17-10-20(12)6-7-22-2/h3-5,8,10H,6-7,9H2,1-2H3,(H2,18,19,21)
• InChIKey: MKPKBYQNIPLQMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoro-2-methylphenyl)-3-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC传统名: 1-(3-fluoro-2-methylphenyl)-3-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}urea
• 别名: N-(3-fluoro-2-methylphenyl)-N'-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.202183
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9879845
• LogD (pH = 7.4): 1.4284848
• Log P: 1.4599148
• 摩尔折射率: 83.1371 cm^3
• 极化性: 30.37459 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.47
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6